Search NASA⌕ Search

SEARCH · Search NASA

Results for “Fitting”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

WUS324: Multiscale Full Waveform Inversion Approaching Convergence Improves Waveform Fits While Imaging Seismic Structure of the Western United States

Abstract We report a new model of radially anisotropic crustal and upper mantle structure of the western United States (WUS324) obtained from full waveform inversion of earthquake data. We ran three multiscale inversion stages beyond model WUS256 (Rodgers et al., 2022, https://doi.org/10.1029/2022jb024549 ) allowing them to approach convergence to fit a larger data set to a shorter minimum period of 16 s. WUS324 is based on 324 total iterations from its starting model, significantly more (16 times) than previous studies. Waveform misfit reductions are 66%–70% for both the inversion data and an independent validation data set providing confidence in the predictive power of the model. WUS324 provides much better fits and reveals shear wavespeed, v S , structure of this large region with more detail than previous waveform tomography models. We show representative images demonstrating the resolution of diverse seismic structure across this highly heterogeneous region including oceanic lithosphere, subducting slabs and continental magmatism.

58 GEOSCIENCES↗
DOE OSTI2025

The effects of continuum fitting on Lyman-α forest correlations

Correlations of fluctuations of the flux in Lyman-α forests of high-redshift quasars have been observed by the Baryonic Acoustic Oscillation Spectroscopy Survey (BOSS) and the Dark Energy Spectroscopy Instrument (DESI) survey where they have revealed the effects of baryon acoustic oscillations (BAO). In order to fit the correlation functions to a physical model and thereby constrain cosmological parameters, it is necessary to take into account the effects of fitting the observed spectra to a template about which the fluctuations are measured. In this paper we use mock spectra to test the distortion matrix technique that has been used since the final BOSS data release to appropriately distort the models. We show that while percent-level effects on the derived forest bias parameters may be present, the technique works sufficiently well that the determination of the BAO peak position is not affected at the percent level. We introduce modifications in the technique used by DESI that were not in the original applications and suggest further possibilities for improvements.

Lyman alpha forest↗
DOE OSTI2025

Precision Local Burnup Assessment Through Dynamic Peak Fitting in Atom Probe Tomography for Depleted, Enriched, and Irradiated Metallic and Ceramic Fuels

Abstract Burnup estimation in nuclear fuels is vital for evaluating fuel performance, transportation, and safe fuel storage. Accurate assessments of burnup from service period and spent fuels involve tracking the consumption of fissile isotopes of uranium (U) offering a direct insight into energy changes within the fuels especially for thermal spectrum reactors. In current approach, mass spectroscopic technique in atom probe tomography (APT) is utilized for accurate quantification of U isotopes. Quantification of U peaks in mass spectrum is performed on asymmetric shapes due to delayed signals, known as thermal tails, particularly for poorly conducting samples analyzed in laser mode. In this study, we introduce a novel quantification tool for isotopic analysis from APT datasets by developing a fitting algorithm based on shapes of the peaks. A MATLAB-based dynamic peak fitting toolbox is developed and designed to adapt to various peak shapes, ensuring accurate quantification of U isotopes. The effectiveness of this approach is demonstrated in standard Ni-Cr sample, depleted and enriched U samples, and U-based fuels with different burnup levels. The viability of this approach for isotopic quantification is demonstrated on both metallic and ceramic fuels.

Burnup↗
DOE OSTI2024

Reevaluation of XPS Pt 4f peak fitting: Ti 3s plasmon peak interference and Pt metallic peak asymmetry in Pt@TiO2 system

The structural, electronic, and electrochemical properties of noble metals supported on transition metal oxides, such as Pt nanoparticles (NPs) supported on TiO2 (Pt@TiO2), have been extensively studied for their relevance to energy technologies, including photocatalysis, electrocatalysis, and electrochemical energy conversion. As the need to lower the amount of Pt and other noble metals used in energy conversion systems becomes urgent, it is essential to accurately quantify the loading of these metals and electronic density redistribution between them and their supports. X-ray photoelectron spectroscopy (XPS) is widely used for the identification and quantification of chemical species. In particular, fitting of the Pt 4f spectra for Pt@TiO2 is frequently performed to determine the chemical environment and oxidation state of Pt, which strongly affect the physical behavior and catalytic performance of this system. Here, we show that neglecting contributions due to the Pt surroundings and the asymmetry of the Pt metal peak in the line shape fitting can lead to severe mischaracterization of the oxidation state of Pt. We quantify the effects of background contributions that stem from the TiO2 support and discuss how factoring in the strong asymmetry of Pt 4f doublets, which stems from the shake-up type processes, affects the interpretation of Pt 4f XPS line shape.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

AK112: Full Waveform Inversion Tomography of Alaska Improves Waveform Fits While Imaging Crustal, Mantle, and Slab Structure

We report a full waveform inversion tomography model of Alaska and the surrounding regions, inferring radially anisotropic shear and isotropic compressional wavespeeds by fitting complete waveforms from 120 regional earthquakes. Our multiscale approach inverted time–frequency phase misfits (maximum period of 100 s), starting with a minimum period of 40 s and ending at 20 s in 7 stages and 112 total iterations. The model (AK112) was evaluated by computing the misfits for 36 independent validation events. We find that misfit reductions were large and equal (∼55%) for both the inversion and validation data sets, providing confidence in the model. AK112 also provides much better waveform fits compared to other reported models for the region, including an isotropic version of itself, highlighting the importance of anisotropy. The model resolves known crustal, upper mantle, and slab structure to depths of 100 km with new detail: sedimentary basins in the Alaskan Shelf, Cook Inlet, and Colville basins, among others; discontinuous lithospheric structure across major terrane boundaries; and subducting slab geometry and back‐arc volcanic sources. In addition to tectonic interpretations, the model enables full waveform simulations for long‐period earthquake ground motions and source characterization (e.g., moment tensor and finite‐fault inversion).

Rodgers, Arthur [Lawrence Livermore National Labor↗
DOE OSTI2024

The Gene Fitness Atlas: A Roadmap for Predicting Evolution

We developed a novel, high-throughput microfluidic device design containing “interaction zones” where progeny cell lines compete against each other allowing for accurate analysis of bacterial cell fitness. The goal of the project was to use the device for two applications: 1) gene knockout screening and 2) antibiotic resistance screening. The microfluidic platform was fabricated using photolithography and soft lithography in polydimethylsiloxane (PDMS). E.coli Keio mutants and fluorescent wildtype parent were chosen for the study. Cells were grown overnight and their loading into the devices and seeding in mother machines was optimized. For mutant screening, the least fit mutant and wildtype parent were cultured individually and then added to the microfluidic device. The mother machines which were seeded with mutant and wildtype were imaged through time lapse microscopy and the growth of cells was observed. For antibiotic screening, wildtype E.coli cells which were grown overnight were added to the device and washed with media containing the antibiotic ampicillin. The growth pattern in presence and absence of ampicillin was observed through time lapse microscopy. It was observed that over a period of four hours, both the mutant and the wildtype divided in the mother machine and pushed daughter cells out into the interaction zone. In case of the antibiotic screening experiment, the fluorescent wildtype divided both in the absence and presence of sublethal concentration of ampicillin. This study is a proof of concept demonstration of high- throughput single cell analysis of cells using a novel microfluidics device.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Light Output Fitting Software

Light output response of scintillators is crucial to the utilization of organic scintillators as effective tools in radiation detection and measurement. While the response is a continuous distribution, the light output corresponding to the maximum energy deposition is crucial in effectively understanding and simulating a detector. There are a variety of fits derived in literature that will vary for every detector material. The Light Output Response Fitter, or LORF Program is a python script designed to easily and quickly compute and plot fits for a variety of scintillator light output models. It includes a stopping power library constructed from SRIM including Organic Glass, EJ309, EJ301, Stilbene, EJ276, and their deuterated counterparts by default, with the ability for the user to add custom stopping power libraries. The user is also capable of importing the python package and utilizing its in-built functions as appropriate. Uses for this capability include plotting and computing a model with known parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1967

Portable fixture facilitates pressure testing of instrumentation fittings

Portable fixture facilitates pressure testing to detect possible leaks in instrumentation fittings mounted on tank bulkheads. It uses a vacuum cup which seals a pressure regulator adapter around one side of the fitting to be pressure tested. Leakage is detected with a gas sniffer.

Olson, G. A.↗
NASA NTRS1967

Computer program performs rectangular fitting stress analysis

Computer program simulates specific bulkhead fittings by subjecting the desired geometry configuration to a membrane force, an external force, an external moment, an external tank pressure, or any combination of the above. This program generates a general model of bulkhead fittings for the Saturn booster.

Bertrand, A. R.↗
NASA NTRS1972

An elastic analysis of stresses in a uniaxially loaded sheet containing an interference-fit bolt

The stresses in a sheet with an interference-fit bolt have been calculated for two sheet-bolt interface conditions: a frictionless interface and a fixed (no-slip) interface. The stress distributions were calculated for various combinations of sheet and bolt moduli. The results show that for repeated loading the local stress range is significantly smaller if an interference bolt is used instead of a loosely fitting one. This reduction in local stress range is more pronounced when the ratio of bolt modulus to sheet modulus is large. The analysis also indicates that currently used standard values of interference cause yielding in the sheet.

Crews, J. H., Jr.↗
NASA NTRS1972

Best-fit estimate of relativistic effects in time-delay experiments.

Time-delay experiments are analyzed within the frame of a curved space-time. Residuals from Newtonian best fits of relativistic data are used as a measure of the 'relativistic effects.' Radial transponder trajectories are considered. If the motion is towards the sun, the relativistic residuals are of the order of 100 m. If the motion is away from the sun, they are at the 10-km level and the fraction due to the second-order curvature of the metric is at the 1-km level. Those effects are significantly smaller than those calculated from the divergence of the Newtonian and relativistic predictions after exact fit of the initial measurements.

Richard, J.-P.↗
NASA NTRS1973

An evaluation of the effects of bed rest, sleep deprivation and discontinuance of training on the physical fitness of highly trained young men

This experiment was conducted to determine what physiological effects result when highly trained subjects are confined to bed, deprived of sleep, or allowed to discontinue training. Results indicated: (1) There was a moderate increase in strength variables due to the training in this experiment but the stress which the subjects received caused a negligible change in strength variables. (2) The training program resulted in highly significant changes in specific bicycle ergometer variables indicating good increases in cardiopulmonary fitness. Five days of bed rest or fifty hours of sleep deprivation caused comparable drastic decreases in cardiopulmonary fitness. Post stress the subjects reverted to a normal daily schedule and after two weeks they had recovered about half of what they lost. (3) Cardiac output remains relatively constant at a constant work load, but stroke volume increases with conditioning and decreases with deconditioning due to stress.

Olree, H. D.↗
NASA NTRS1973

Evaluation of fatigue-crack growth rates by polynomial curve fitting

Fundamental characterization of the constant-amplitude fatigue crack propagation is achieved by an analysis of the rate of change of crack length with change in number of applied loading cycles, defining the rate values such that they are consistent with the basic assumption of smoothness and continuity in the fatigue crack growth process. The technique used to satisfy the analytical conditions and minimize the effects of local material anomalies and experimental errors is that of fitting a smooth curve to the entire set of basic data by least square regression. This yields a well-behaved function relating the number of cycles to the crack length. By taking the first derivative of the function, the crack growth rate is obtained for each point. The class of curve fitting functions used in the analysis is the polynomial of degree n.

Davies, K. B.↗
NASA NTRS1972

A curve fitting method for solving the flutter equation

A curve fitting approach was developed to solve the flutter equation for the critical flutter velocity. The psi versus nu curves are approximated by cubic and quadratic equations. The curve fitting technique utilized the first and second derivatives of psi with respect to nu. The method was tested for two structures, one structure being six times the total mass of the other structure. The algorithm never showed any tendency to diverge from the solution. The average time for the computation of a flutter velocity was 3.91 seconds on an IBM Model 50 computer for an accuracy of five per cent. For values of nu close to the critical root of the flutter equation the algorithm converged on the first attempt. The maximum number of iterations for convergence to the critical flutter velocity was five with an assumed value of nu relatively distant from the actual crossover.

Cooper, J. L.↗
NASA NTRS1975

Analytical and experimental investigation of fatigue in a sheet specimen with an interference-fit bolt

A fatigue analysis, based on finite-element calculations and fatigue tests, was conducted for an aluminum-alloy sheet specimen with a steel interference-fit bolt. The stress analysis of the region near the bolt hole showed that the beneficial effect of an interference-fit bolt can be interpreted as the combined result of two effects: (1) load transfer through the bolt and (2) the compressive interference stresses in the sheet. Results of the fatigue tests show that progressively higher interference levels produced longer fatigue lives. The tests also show that a high level of interference prevents fretting at the bolt-sheet interface and that interferences larger than this level produced little additional improvement in fatigue life.

Crews, J. H., Jr.↗